3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline

C16H13F2N2O+ — CID 123715802

IUPAC3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline
SMILESCC1=C[N+](c2ccc(N)cc2Oc2cc(F)cc(F)c2)=C1
InChIInChI=1S/C16H13F2N2O/c1-10-8-20(9-10)15-3-2-13(19)7-16(15)21-14-5-11(17)4-12(18)6-14/h2-9H,19H2,1H3/q+1
InChIKeyWWPQIDCNMSJFQE-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.97
Rot. Bonds3

About 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline

3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline (PubChem CID 123715802) has the molecular formula C16H13F2N2O+ and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline
PubChem CID123715802
Molecular FormulaC16H13F2N2O+
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline
SMILESCC1=C[N+](c2ccc(N)cc2Oc2cc(F)cc(F)c2)=C1
InChIInChI=1S/C16H13F2N2O/c1-10-8-20(9-10)15-3-2-13(19)7-16(15)21-14-5-11(17)4-12(18)6-14/h2-9H,19H2,1H3/q+1
InChIKeyWWPQIDCNMSJFQE-UHFFFAOYSA-N
XLogP3.97
TPSA38.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylazet-1-ium-1-yl)-3-(3-methylphenoxy)aniline
CID 123676921
3-(4-fluorophenoxy)-4-methylaniline
CID 102167590
4-(3,5-difluorophenoxy)quinolin-7-amine
CID 103002316
3-(3,5-difluorophenoxy)-5-methylaniline
CID 112648476
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
3-(2-chloro-4-fluorophenoxy)-5-methylaniline
CID 112648439
4-(3-bromo-5-fluorophenoxy)-3-fluoroaniline
CID 81321851
2-(3,5-dimethylphenoxy)-4-fluoroaniline
CID 62377840
3-(2-tert-butylphenoxy)-5-fluoroaniline
CID 80753317
4-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenoxy)aniline
CID 139337332
3-(2,5-dibromo-4-methoxyphenoxy)-5-fluoroaniline
CID 80752207
[2-(3,5-difluorophenoxy)-5-methylphenyl]methanamine
CID 107926515

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline?
The IUPAC name of 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline (CID 123715802) is 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline?
The canonical SMILES for 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline is CC1=C[N+](c2ccc(N)cc2Oc2cc(F)cc(F)c2)=C1.
What is the InChIKey of 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline?
The InChIKey is WWPQIDCNMSJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N2O/c1-10-8-20(9-10)15-3-2-13(19)7-16(15)21-14-5-11(17)4-12(18)6-14/h2-9H,19H2,1H3/q+1.
What are the key properties of 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline?
3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline has a molecular weight of 287.29 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-4-(3-methylazet-1-ium-1-yl)aniline is sourced from PubChem (CID 123715802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).